(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide

C15H21N3O2 — CID 88880430

IUPAC(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C1=C(C)CCNC1=O)NC(=O)[C@H]1CCCN1
InChIInChI=1S/C15H21N3O2/c1-3-11(18-15(20)13-5-4-7-16-13)9-12-10(2)6-8-17-14(12)19/h3,9,13,16H,1,4-8H2,2H3,(H,17,19)(H,18,20)/b11-9+/t13-/m1/s1
InChIKeyBSPRSTCCIRQKFJ-YGNAEDSMSA-N
MW275.35 g/mol
LogP0.76
Rot. Bonds4

About (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide

(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide (PubChem CID 88880430) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
PubChem CID88880430
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C1=C(C)CCNC1=O)NC(=O)[C@H]1CCCN1
InChIInChI=1S/C15H21N3O2/c1-3-11(18-15(20)13-5-4-7-16-13)9-12-10(2)6-8-17-14(12)19/h3,9,13,16H,1,4-8H2,2H3,(H,17,19)(H,18,20)/b11-9+/t13-/m1/s1
InChIKeyBSPRSTCCIRQKFJ-YGNAEDSMSA-N
XLogP0.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide (CID 88880430) is (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide is C=C/C(=C\C1=C(C)CCNC1=O)NC(=O)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BSPRSTCCIRQKFJ-YGNAEDSMSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-11(18-15(20)13-5-4-7-16-13)9-12-10(2)6-8-17-14(12)19/h3,9,13,16H,1,4-8H2,2H3,(H,17,19)(H,18,20)/b11-9+/t13-/m1/s1.
What are the key properties of (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1E)-1-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)buta-1,3-dien-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88880430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).